History

It should crash with such a timestep/friction ratio.The reported temperature always seems to have been a factor 2 too high.This is because the velocity is set to the displacement divided by the time stepand the mass is set to the friction coefficient times the time step.As both velocity and mass are meaningless, there are two solutions:1) set the velocity to 0.5*displacement/dt2) set the mass to 0.5*fric*dtThe velocity has no meaning, but I think it makes more sense to set that equal to the displacement and therefore use 2). I can do this when we agree.Note that all this has no effect on the simulations, only on the reported ekin and T.